(2R)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid

• ChemBase编号: 184663
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1CN[C@@H](C(=O)O)C(CC)C)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13?,19-/m1/s1
• InChIKey: IJAAWTXJFCQYFT-GAGCMDECSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid
• IUPAC传统名: (2R)-2-{[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-methylpentanoic acid

登记号

• PubChem SID: 164240573
• PubChem CID: 16396045

理论计算性质

• Acid pKa: 1.1144867
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9016101
• LogD (pH = 7.4): -0.487981
• Log P: 1.3820909
• 摩尔折射率: 106.9194 cm^3
• 极化性: 41.42388 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds